2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone

C26H27ClN4O — CID 54670312

IUPAC2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone
SMILESO=C(CN1CCC2CN(Cc3ccccc3)CCN2c2ncccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN4O/c27-22-10-8-21(9-11-22)25(32)19-30-14-12-23-18-29(17-20-5-2-1-3-6-20)15-16-31(23)26-24(30)7-4-13-28-26/h1-11,13,23H,12,14-19H2
InChIKeyXDYMCBOKOILUGR-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.52
Rot. Bonds5

About 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone

2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone (PubChem CID 54670312) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone
PubChem CID54670312
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone
SMILESO=C(CN1CCC2CN(Cc3ccccc3)CCN2c2ncccc21)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN4O/c27-22-10-8-21(9-11-22)25(32)19-30-14-12-23-18-29(17-20-5-2-1-3-6-20)15-16-31(23)26-24(30)7-4-13-28-26/h1-11,13,23H,12,14-19H2
InChIKeyXDYMCBOKOILUGR-UHFFFAOYSA-N
XLogP4.52
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone with MolForge

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Related Compounds

(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid
CID 67002042
11-benzyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
CID 67154993
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
CID 67001528
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
N-(8-benzyl-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-4-yl)butanamide
CID 134265614
tert-butyl (2S)-2-[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-8-carbonyl]azetidine-1-carboxylate
CID 67001410
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
1-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170716
2-phenacyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863471

Frequently Asked Questions

What is the IUPAC name of 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone (CID 54670312) is 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone is O=C(CN1CCC2CN(Cc3ccccc3)CCN2c2ncccc21)c1ccc(Cl)cc1.
What is the InChIKey of 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone?
The InChIKey is XDYMCBOKOILUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-22-10-8-21(9-11-22)25(32)19-30-14-12-23-18-29(17-20-5-2-1-3-6-20)15-16-31(23)26-24(30)7-4-13-28-26/h1-11,13,23H,12,14-19H2.
What are the key properties of 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone?
2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone has a molecular weight of 446.98 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 54670312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).